"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"Target ID"	"Protein name"	"Protein family"	"Gene symbol"	"Gene ID"	Organism	Score	Rank
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	O00481	"Butyrophilin subfamily 3 member A1 (CD antigen CD277)"	"Immunoglobulin superfamily, BTN/MOG family"	BTN3A1	11119;	"Homo sapiens (Human)"	3.26761	1
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q13363	"C-terminal-binding protein 1 (CtBP1) (EC 1.1.1.-)"	"D-isomer specific 2-hydroxyacid dehydrogenase family"	CTBP1	1487;	"Homo sapiens (Human)"	2.89295	2
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P48039	"Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)"	"G-protein coupled receptor 1 family"	MTNR1A	4543;	"Homo sapiens (Human)"	2.86879	3
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q9H244	"P2Y purinoceptor 12 (P2Y12) (ADP-glucose receptor) (ADPG-R) (P2T(AC)) (P2Y(AC)) (P2Y(cyc)) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (SP1999)"	"G-protein coupled receptor 1 family"	P2RY12	64805;	"Homo sapiens (Human)"	2.62733	4
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q15391	"P2Y purinoceptor 14 (P2Y14) (G-protein coupled receptor 105) (UDP-glucose receptor)"	"G-protein coupled receptor 1 family"	P2RY14	9934;	"Homo sapiens (Human)"	2.28385	5
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q03426	"Mevalonate kinase (MK) (EC 2.7.1.36)"	"GHMP kinase family, Mevalonate kinase subfamily"	MVK	4598;	"Homo sapiens (Human)"	2.2336	6
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P34913	"Bifunctional epoxide hydrolase 2 [Includes: Cytosolic epoxide hydrolase 2 (CEH) (EC 3.3.2.10) (Epoxide hydratase) (Soluble epoxide hydrolase) (SEH); Lipid-phosphate phosphatase (EC 3.1.3.76)]"	"AB hydrolase superfamily, Epoxide hydrolase family"	EPHX2	2053;	"Homo sapiens (Human)"	2.13811	7
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P25105	"Platelet-activating factor receptor (PAF-R) (PAFr)"	"G-protein coupled receptor 1 family"	PTAFR	5724;	"Homo sapiens (Human)"	2.08553	8
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P12821	"Angiotensin-converting enzyme (ACE) (EC 3.2.1.-) (EC 3.4.15.1) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form]"	"Peptidase M2 family"	ACE	1636;	"Homo sapiens (Human)"	1.99857	9
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q9Y5N1	"Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)"	"G-protein coupled receptor 1 family"	HRH3	11255;	"Homo sapiens (Human)"	1.99683	10
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q9UBY5	"Lysophosphatidic acid receptor 3 (LPA receptor 3) (LPA-3) (Lysophosphatidic acid receptor Edg-7)"	"G-protein coupled receptor 1 family"	LPAR3	23566;	"Homo sapiens (Human)"	1.77827	11
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P11511	"Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen synthase)"	"Cytochrome P450 family"	CYP19A1	1588;	"Homo sapiens (Human)"	1.77065	12
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P00918	"Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) (Carbonic anhydrase II) (CA-II)"	"Alpha-carbonic anhydrase family"	CA2	760;	"Homo sapiens (Human)"	1.76627	13
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P22894	"Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL)"	"Peptidase M10A family"	MMP8	4317;	"Homo sapiens (Human)"	1.73135	14
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P23141	"Liver carboxylesterase 1 (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Brain carboxylesterase hBr1) (Carboxylesterase 1) (CE-1) (hCE-1) (EC 3.1.1.1) (Cocaine carboxylesterase) (Egasyn) (HMSE) (Methylumbelliferyl-acetate deacetylase 1) (EC 3.1.1.56) (Monocyte/macrophage serine esterase) (Retinyl ester hydrolase) (REH) (Serine esterase 1) (Triacylglycerol hydrolase) (TGH)"	"Type-B carboxylesterase/lipase family"	CES1	1066;	"Homo sapiens (Human)"	1.73051	15
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P49356	"Protein farnesyltransferase subunit beta (FTase-beta) (EC 2.5.1.58) (CAAX farnesyltransferase subunit beta) (Ras proteins prenyltransferase subunit beta)"	"Protein prenyltransferase subunit beta family"	FNTB	100529261;2342;	"Homo sapiens (Human)"	1.68013	16
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P22303	"Acetylcholinesterase (AChE) (EC 3.1.1.7)"	"Type-B carboxylesterase/lipase family"	ACHE	43;	"Homo sapiens (Human)"	1.67369	17
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P41145	"Kappa-type opioid receptor (K-OR-1) (KOR-1)"	"G-protein coupled receptor 1 family"	OPRK1	4986;	"Homo sapiens (Human)"	1.63723	18
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P35372	"Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opiate receptor) (Mu opioid receptor) (MOP) (hMOP)"	"G-protein coupled receptor 1 family"	OPRM1	4988;	"Homo sapiens (Human)"	1.60329	19
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P25101	"Endothelin-1 receptor (Endothelin receptor type A) (ET-A) (ETA-R) (hET-AR)"	"G-protein coupled receptor 1 family, Endothelin receptor subfamily, EDNRA sub-subfamily"	EDNRA	1909;	"Homo sapiens (Human)"	1.60319	20
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P31644	"Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A) receptor subunit alpha-5)"	"Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC 1.A.9.5) subfamily, GABRA5 sub-subfamily"	GABRA5	2558;	"Homo sapiens (Human)"	1.59192	21
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P47775	"G-protein coupled receptor 12"	"G-protein coupled receptor 1 family"	GPR12	2835;	"Homo sapiens (Human)"	1.52619	22
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	O43570	"Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonate dehydratase XII) (Carbonic anhydrase XII) (CA-XII) (Tumor antigen HOM-RCC-3.1.3)"	"Alpha-carbonic anhydrase family"	CA12	771;	"Homo sapiens (Human)"	1.48754	23
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q92769	"Histone deacetylase 2 (HD2) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC2	3066;	"Homo sapiens (Human)"	1.47689	24
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	O00519	"Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide hydrolase 1)"	"Amidase family"	FAAH	2166;	"Homo sapiens (Human)"	1.45442	25
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P49286	"Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)"	"G-protein coupled receptor 1 family"	MTNR1B	4544;	"Homo sapiens (Human)"	1.45167	26
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q15077	"P2Y purinoceptor 6 (P2Y6)"	"G-protein coupled receptor 1 family"	P2RY6	5031;	"Homo sapiens (Human)"	1.41185	27
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P06276	"Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Butyrylcholine esterase) (Choline esterase II) (Pseudocholinesterase)"	"Type-B carboxylesterase/lipase family"	BCHE	590;	"Homo sapiens (Human)"	1.39774	28
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q13304	"Uracil nucleotide/cysteinyl leukotriene receptor (UDP/CysLT receptor) (G-protein coupled receptor 17) (P2Y-like receptor) (R12)"	"G-protein coupled receptor 1 family"	GPR17	2840;	"Homo sapiens (Human)"	1.34973	29
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q13547	"Histone deacetylase 1 (HD1) (EC 3.5.1.98)"	"Histone deacetylase family, HD type 1 subfamily"	HDAC1	3065;	"Homo sapiens (Human)"	1.3258	30
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P0DMS8	"Adenosine receptor A3"	"G-protein coupled receptor 1 family"	ADORA3	140;	"Homo sapiens (Human)"	1.32018	31
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P41231	"P2Y purinoceptor 2 (P2Y2) (ATP receptor) (P2U purinoceptor 1) (P2U1) (P2U receptor 1) (Purinergic receptor)"	"G-protein coupled receptor 1 family"	P2RY2	5029;	"Homo sapiens (Human)"	1.29931	32
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P10275	"Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4)"	"Nuclear hormone receptor family, NR3 subfamily"	AR	367;	"Homo sapiens (Human)"	1.26975	33
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P28845	"Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) (11-beta-hydroxysteroid dehydrogenase 1) (11-DH) (11-beta-HSD1) (Short chain dehydrogenase/reductase family 26C member 1)"	"Short-chain dehydrogenases/reductases (SDR) family"	HSD11B1	3290;	"Homo sapiens (Human)"	1.26381	34
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P14867	"Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) receptor subunit alpha-1)"	"Ligand-gated ion channel (TC 1.A.9) family, Gamma-aminobutyric acid receptor (TC 1.A.9.5) subfamily, GABRA1 sub-subfamily"	GABRA1	2554;	"Homo sapiens (Human)"	1.26096	35
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q99527	"G-protein coupled estrogen receptor 1 (Chemoattractant receptor-like 2) (Flow-induced endothelial G-protein coupled receptor 1) (FEG-1) (G protein-coupled estrogen receptor 1) (G-protein coupled receptor 30) (GPCR-Br) (IL8-related receptor DRY12) (Lymphocyte-derived G-protein coupled receptor) (LYGPR) (Membrane estrogen receptor) (mER)"	"G-protein coupled receptor 1 family"	GPER1	2852;	"Homo sapiens (Human)"	1.25481	36
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q99720	"Sigma non-opioid intracellular receptor 1 (Aging-associated gene 8 protein) (SR31747-binding protein) (SR-BP) (Sigma 1-type opioid receptor) (SIG-1R) (Sigma1-receptor) (Sigma1R) (hSigmaR1)"	"ERG2 family"	SIGMAR1	10280;	"Homo sapiens (Human)"	1.23968	37
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q16790	"Carbonic anhydrase 9 (EC 4.2.1.1) (Carbonate dehydratase IX) (Carbonic anhydrase IX) (CA-IX) (CAIX) (Membrane antigen MN) (P54/58N) (Renal cell carcinoma-associated antigen G250) (RCC-associated antigen G250) (pMW1)"	"Alpha-carbonic anhydrase family"	CA9	768;	"Homo sapiens (Human)"	1.23801	38
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P47901	"Vasopressin V1b receptor (V1bR) (AVPR V1b) (AVPR V3) (Antidiuretic hormone receptor 1b) (Vasopressin V3 receptor)"	"G-protein coupled receptor 1 family, Vasopressin/oxytocin receptor subfamily"	AVPR1B	553;	"Homo sapiens (Human)"	1.19407	39
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P51582	"P2Y purinoceptor 4 (P2Y4) (P2P) (Uridine nucleotide receptor) (UNR)"	"G-protein coupled receptor 1 family"	P2RY4	5030;	"Homo sapiens (Human)"	1.18348	40
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q13639	"5-hydroxytryptamine receptor 4 (5-HT-4) (5-HT4) (Serotonin receptor 4)"	"G-protein coupled receptor 1 family"	HTR4	3360;	"Homo sapiens (Human)"	1.15677	41
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P24530	"Endothelin receptor type B (ET-B) (ET-BR) (Endothelin receptor non-selective type)"	"G-protein coupled receptor 1 family, Endothelin receptor subfamily, EDNRB sub-subfamily"	EDNRB	1910;	"Homo sapiens (Human)"	1.15602	42
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P00915	"Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) (Carbonic anhydrase I) (CA-I)"	"Alpha-carbonic anhydrase family"	CA1	759;	"Homo sapiens (Human)"	1.15277	43
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	O00748	"Cocaine esterase (EC 3.1.1.84) (Carboxylesterase 2) (CE-2) (hCE-2) (EC 3.1.1.1) (Methylumbelliferyl-acetate deacetylase 2) (EC 3.1.1.56)"	"Type-B carboxylesterase/lipase family"	CES2	8824;	"Homo sapiens (Human)"	1.14894	44
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P41143	"Delta-type opioid receptor (D-OR-1) (DOR-1)"	"G-protein coupled receptor 1 family"	OPRD1	4985;	"Homo sapiens (Human)"	1.13178	45
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q01668	"Voltage-dependent L-type calcium channel subunit alpha-1D (Calcium channel, L type, alpha-1 polypeptide, isoform 2) (Voltage-gated calcium channel subunit alpha Cav1.3)"	"Calcium channel alpha-1 subunit (TC 1.A.1.11) family, CACNA1D subfamily"	CACNA1D	776;	"Homo sapiens (Human)"	1.12823	46
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	P0DMS9	"Transmembrane domain-containing protein TMIGD3"		TMIGD3	57413;	"Homo sapiens (Human)"	1.0184	47
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q96RI0	"Proteinase-activated receptor 4 (PAR-4) (Coagulation factor II receptor-like 3) (Thrombin receptor-like 3)"	"G-protein coupled receptor 1 family"	F2RL3	9002;	"Homo sapiens (Human)"	1.00072	48
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q8NER1	"Transient receptor potential cation channel subfamily V member 1 (TrpV1) (Capsaicin receptor) (Osm-9-like TRP channel 1) (OTRPC1) (Vanilloid receptor 1)"	"Transient receptor (TC 1.A.4) family, TrpV subfamily, TRPV1 sub-subfamily"	TRPV1	7442;	"Homo sapiens (Human)"	0.993559	49
1	Untitled	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	Q8WXD0	"Relaxin receptor 2 (G-protein coupled receptor 106) (G-protein coupled receptor affecting testicular descent) (Leucine-rich repeat-containing G-protein coupled receptor 8) (Relaxin family peptide receptor 2)"	"G-protein coupled receptor 1 family"	RXFP2	122042;	"Homo sapiens (Human)"	0.992773	50